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We present a scheme to obtain an inexpensive and reliable estimate of the uncertainty associated with the predictions of a machine-learning model of atomic and molecular properties. The scheme is based on resampling, with multiple models being generated based on sub-sampling of the same training data. The accuracy of the uncertainty prediction can be benchmarked by maximum likelihood estimation, which can also be used to correct for correlations between resampled models, and to improve the performance of the uncertainty estimation by a cross-validation procedure. In the case of sparse Gaussian Process Regression models, this resampled estimator can be evaluated at negligible cost. We demonstrate the reliability of these estimates for the prediction of molecular energetics, and for the estimation of nuclear chemical shieldings in molecular crystals. Extension to estimate the uncertainty in energy differences, forces, or other correlated predictions is straightforward. This method can be easily applied to other machine learning schemes, and will be beneficial to make data-driven predictions more reliable, and to facilitate training-set optimization and active-learning strategies.
This article was published in the following journal.
Name: Journal of chemical theory and computation
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A MACHINE LEARNING paradigm used to make predictions about future instances based on a given set of labeled paired input-output training (sample) data.
A MACHINE LEARNING paradigm used to make predictions about future instances based on a given set of unlabeled paired input-output training (sample) data.
SUPERVISED MACHINE LEARNING algorithm which learns to assign labels to objects from a set of training examples. Examples are learning to recognize fraudulent credit card activity by examining hundreds or thousands of fraudulent and non-fraudulent credit card activity, or learning to make disease diagnosis or prognosis based on automatic classification of microarray gene expression profiles drawn from hundreds or thousands of samples.
A type of ARTIFICIAL INTELLIGENCE that enable COMPUTERS to independently initiate and execute LEARNING when exposed to new data.
Process in which individuals take the initiative, in diagnosing their learning needs, formulating learning goals, identifying resources for learning, choosing and implementing learning strategies and evaluating learning outcomes (Knowles, 1975)